4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one

C16H29NO2S — CID 107459282

IUPAC4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one
SMILESCC1(C)CCN(CC2C(=O)C(C)(C)OC2(C)C)CCS1
InChIInChI=1S/C16H29NO2S/c1-14(2)7-8-17(9-10-20-14)11-12-13(18)16(5,6)19-15(12,3)4/h12H,7-11H2,1-6H3
InChIKeyWOLFKPZCESSIGL-UHFFFAOYSA-N
MW299.48 g/mol
LogP2.98
Rot. Bonds2

About 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one

4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one (PubChem CID 107459282) has the molecular formula C16H29NO2S and a molecular weight of 299.48 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one.

Molecular Properties

Compound Name4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one
PubChem CID107459282
Molecular FormulaC16H29NO2S
Molecular Weight299.48 g/mol
Exact Mass299.19
IUPAC Name4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one
SMILESCC1(C)CCN(CC2C(=O)C(C)(C)OC2(C)C)CCS1
InChIInChI=1S/C16H29NO2S/c1-14(2)7-8-17(9-10-20-14)11-12-13(18)16(5,6)19-15(12,3)4/h12H,7-11H2,1-6H3
InChIKeyWOLFKPZCESSIGL-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one?
The IUPAC name of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one (CID 107459282) is 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one.
What is the SMILES notation for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one?
The canonical SMILES for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one is CC1(C)CCN(CC2C(=O)C(C)(C)OC2(C)C)CCS1.
What is the InChIKey of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one?
The InChIKey is WOLFKPZCESSIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2S/c1-14(2)7-8-17(9-10-20-14)11-12-13(18)16(5,6)19-15(12,3)4/h12H,7-11H2,1-6H3.
What are the key properties of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one?
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one has a molecular weight of 299.48 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-one is sourced from PubChem (CID 107459282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).